5-fluoro-1-benzothiophene-2-carbonitrile

• ChemBase ID: 45134
• Molecular Formular: C9H4FNS
• Molecular Mass: 177.1981632
• Monoisotopic Mass: 177.00484835
• SMILES: s1c(cc2c1ccc(c2)F)C#N
• Canonical SMILES: N#Cc1cc2c(s1)ccc(c2)F
• InChI: InChI=1S/C9H4FNS/c10-7-1-2-9-6(3-7)4-8(5-11)12-9/h1-4H
• InChIKey: WPAXTSMSKDUDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1-benzothiophene-2-carbonitrile
• IUPAC Traditional name: 5-fluoro-1-benzothiophene-2-carbonitrile
• Synonyms: 5-Fluoro-1-benzothiophene-2-carbonitrile

Database IDs

• CAS Number: 1190198-23-2
• MDL Number: MFCD12922701
• PubChem SID: 162049897
• PubChem CID: 45588389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.980508
• LogD (pH = 7.4): 2.980508
• Log P: 2.980508
• Molar Refractivity: 45.1202 cm^3
• Polarizability: 17.99357 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%